3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea

C23H43N3O5 — CID 123324040

IUPAC3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(=O)C1CO)C1CCCCC1
InChIInChI=1S/C23H43N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-19,21,27-28,30H,4-16H2,1-3H3,(H,24,31)
InChIKeyMYFRETUSAGYCQN-UHFFFAOYSA-N
MW441.61 g/mol
LogP1.66
Rot. Bonds9

About 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea

3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea (PubChem CID 123324040) has the molecular formula C23H43N3O5 and a molecular weight of 441.61 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea
PubChem CID123324040
Molecular FormulaC23H43N3O5
Molecular Weight441.61 g/mol
Exact Mass441.32
IUPAC Name3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(=O)C1CO)C1CCCCC1
InChIInChI=1S/C23H43N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-19,21,27-28,30H,4-16H2,1-3H3,(H,24,31)
InChIKeyMYFRETUSAGYCQN-UHFFFAOYSA-N
XLogP1.66
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea with MolForge

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Related Compounds

Ihvr-19029
CID 71713800
3-tert-butyl-1-cyclohexyl-1-[6-[(2S,4S,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 89830324
3-Tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 123731834
3-Tert-butyl-1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 78156095
3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea
CID 156588643
3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 171370091

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea?
The IUPAC name of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea (CID 123324040) is 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea.
What is the SMILES notation for 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea?
The canonical SMILES for 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea is CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(=O)C1CO)C1CCCCC1.
What is the InChIKey of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea?
The InChIKey is MYFRETUSAGYCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-19,21,27-28,30H,4-16H2,1-3H3,(H,24,31).
What are the key properties of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea?
3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea has a molecular weight of 441.61 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea is sourced from PubChem (CID 123324040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).